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BioLiP

PDB CCD ID: 78O
Number of entries in BioLiP: 0
Chemical formula: C22 H32 N2 O5
InChI: InChI=1S/C22H32N2O5/c1-15(21(25)26)20(28-3)12-5-4-8-17-9-6-10-18(14-17)16(2)29-22(27)19-11-7-13-23-24-19/h4,6,8-10,14-16,19-20,23-24H,5,7,11-13H2,1-3H3,(H,25,26)/b8-4+/t15-,16-,19+,20-/m1/s1
InChIKey: HXGJJSORSUPZMH-QFQOLUFTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](c1cccc(c1)/C=C/CC[C@H]([C@@H](C)C(=O)O)OC)OC(=O)[C@@H]2CCCNN2
CACTVS 3.385CO[CH](CCC=Cc1cccc(c1)[CH](C)OC(=O)[CH]2CCCNN2)[CH](C)C(O)=O
CACTVS 3.385CO[C@H](CC/C=C/c1cccc(c1)[C@@H](C)OC(=O)[C@@H]2CCCNN2)[C@@H](C)C(O)=O
ACDLabs 12.01N1CCCC(N1)C(OC(C)c2cc(ccc2)\C=C\CCC(C(C(=O)O)C)OC)=O
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)C=CCCC(C(C)C(=O)O)OC)OC(=O)C2CCCNN2
Name:(2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid
ZINC: ZINC000584905033
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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